1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-(2-methylpiperazin-1-yl)-4-pyridinyl]oxy]naphthalen-1-yl]urea

C33H40N6O5S — CID 22573832

IUPAC1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-(2-methylpiperazin-1-yl)-4-pyridinyl]oxy]naphthalen-1-yl]urea
SMILESCOc1c(NC(=O)Nc2ccc(Oc3ccnc(N4CCNCC4C)c3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C33H40N6O5S/c1-21-20-34-15-16-39(21)30-19-23(13-14-35-30)44-29-12-11-26(24-9-7-8-10-25(24)29)36-32(40)37-27-17-22(33(2,3)4)18-28(31(27)43-5)38-45(6,41)42/h7-14,17-19,21,34,38H,15-16,20H2,1-6H3,(H2,36,37,40)
InChIKeyYYRBMAGJDRHJDR-UHFFFAOYSA-N
MW632.79 g/mol
LogP6.15
Rot. Bonds8

About 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-(2-methylpiperazin-1-yl)-4-pyridinyl]oxy]naphthalen-1-yl]urea

1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-(2-methylpiperazin-1-yl)-4-pyridinyl]oxy]naphthalen-1-yl]urea (PubChem CID 22573832) has the molecular formula C33H40N6O5S and a molecular weight of 632.79 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-(2-methylpiperazin-1-yl)-4-pyridinyl]oxy]naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-(2-methylpiperazin-1-yl)-4-pyridinyl]oxy]naphthalen-1-yl]urea
PubChem CID22573832
Molecular FormulaC33H40N6O5S
Molecular Weight632.79 g/mol
Exact Mass632.28
IUPAC Name1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-(2-methylpiperazin-1-yl)-4-pyridinyl]oxy]naphthalen-1-yl]urea
SMILESCOc1c(NC(=O)Nc2ccc(Oc3ccnc(N4CCNCC4C)c3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C33H40N6O5S/c1-21-20-34-15-16-39(21)30-19-23(13-14-35-30)44-29-12-11-26(24-9-7-8-10-25(24)29)36-32(40)37-27-17-22(33(2,3)4)18-28(31(27)43-5)38-45(6,41)42/h7-14,17-19,21,34,38H,15-16,20H2,1-6H3,(H2,36,37,40)
InChIKeyYYRBMAGJDRHJDR-UHFFFAOYSA-N
XLogP6.15
TPSA133.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.79
LogP ≤ 56.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-(2-methylpiperazin-1-yl)-4-pyridinyl]oxy]naphthalen-1-yl]urea?
The IUPAC name of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-(2-methylpiperazin-1-yl)-4-pyridinyl]oxy]naphthalen-1-yl]urea (CID 22573832) is 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-(2-methylpiperazin-1-yl)-4-pyridinyl]oxy]naphthalen-1-yl]urea.
What is the SMILES notation for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-(2-methylpiperazin-1-yl)-4-pyridinyl]oxy]naphthalen-1-yl]urea?
The canonical SMILES for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-(2-methylpiperazin-1-yl)-4-pyridinyl]oxy]naphthalen-1-yl]urea is COc1c(NC(=O)Nc2ccc(Oc3ccnc(N4CCNCC4C)c3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O.
What is the InChIKey of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-(2-methylpiperazin-1-yl)-4-pyridinyl]oxy]naphthalen-1-yl]urea?
The InChIKey is YYRBMAGJDRHJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O5S/c1-21-20-34-15-16-39(21)30-19-23(13-14-35-30)44-29-12-11-26(24-9-7-8-10-25(24)29)36-32(40)37-27-17-22(33(2,3)4)18-28(31(27)43-5)38-45(6,41)42/h7-14,17-19,21,34,38H,15-16,20H2,1-6H3,(H2,36,37,40).
What are the key properties of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-(2-methylpiperazin-1-yl)-4-pyridinyl]oxy]naphthalen-1-yl]urea?
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-(2-methylpiperazin-1-yl)-4-pyridinyl]oxy]naphthalen-1-yl]urea has a molecular weight of 632.79 g/mol, XLogP of 6.15, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-(2-methylpiperazin-1-yl)-4-pyridinyl]oxy]naphthalen-1-yl]urea is sourced from PubChem (CID 22573832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).